Information card for entry 2218457

Structure parameters

• Chemical name: μ-Aqua-bis(μ-4-methylbenzoato-κ^2^O:<i>O</i>')bis[(4-methylbenzoato- κO)(1,10-phenanthroline-κ^2^N,<i>N</i>')iron(II)]
• Formula: C56 H46 Fe2 N4 O9
• Calculated formula: C56 H46 Fe2 N4 O9
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Fe]124([O]=C(O[Fe]3([OH2]1)([n]1cccc4ccc5ccc[n]3c5c14)([O]=C(O2)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C
• Title of publication: μ-Aqua-bis(μ-4-methylbenzoato-κ^2^<i>O</i>:<i>O</i>')bis[(4-methylbenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II)]
• Authors of publication: Feng, Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m817 - m818
• a: 23.1987 ± 0.0006 Å
• b: 15.7222 ± 0.0004 Å
• c: 15.6464 ± 0.0004 Å
• α: 90°
• β: 121.017 ± 0.001°
• γ: 90°
• Cell volume: 4890.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes